methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate

C9H8N2O2S — CID 121205064

IUPACmethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccsc2)n[nH]1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)8-4-7(10-11-8)6-2-3-14-5-6/h2-5H,1H3,(H,10,11)
InChIKeyBBLGWDOZXUALSP-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.92
Rot. Bonds2

About methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate

methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate (PubChem CID 121205064) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
PubChem CID121205064
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namemethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccsc2)n[nH]1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)8-4-7(10-11-8)6-2-3-14-5-6/h2-5H,1H3,(H,10,11)
InChIKeyBBLGWDOZXUALSP-UHFFFAOYSA-N
XLogP1.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 165461517
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
CID 121239429
6-oxo-3-thiophen-3-yl-1H-pyridazine-5-carboxylic acid
CID 91392997
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30706243
methyl 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylate
CID 86207960
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
CID 91639467

Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate (CID 121205064) is methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccsc2)n[nH]1.
What is the InChIKey of methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate?
The InChIKey is BBLGWDOZXUALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-13-9(12)8-4-7(10-11-8)6-2-3-14-5-6/h2-5H,1H3,(H,10,11).
What are the key properties of methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate?
methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 121205064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).